Work Package I: SPACE: structure and properties


Task 1. Development of correlated methods for medium size systems, with inclusion of the effects of the polymeric matrix by means of continuum methodologies

Task 2. Integration of theoretical models and computational codes toward ab initio calculation of high-order electric and mixed electric/magnetic response properties, with vibrational, thermal and environmental effects

Task 3: Development of computational models for modelling of spectroscopic and dynamic effects of heterogeneous and anisotropic environments

Task 4. Development of “mixed” schemes integrating different space scales; support for seamless information exchange among computational codes implementing complementary computational models



Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino and Cristina Puzzarini

J. Chem. Phys. 141, 034107 (2014)

Molecular Structure and Spectroscopic Signatures of Acrolein: theory meets experiment.

Cristina Puzzarini, Emanuele Penocchio, Malgorzata Biczysko, and Vincenzo Barone

J. Phys. Chem. A,  DOI: 10.1021/jp503672g|

Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol

Franco Egidi, Tommaso Giovannini, Matteo Piccardo, Julien Bloino, Chiara Cappelli, and Vincenzo Barone

J. Chem. Theory Comput., 10, 2456−2464 (2014)

Accurate spectroscopic characterization of oxirane: a valuable route to its identification in Titan's atmosphere and the assignment of unidentified Infrared bands

Cristina Puzzarini, Malgorzata Biczysko, Julien Bloino, and Vincenzo Barone

ApJ, 785, 107 (2014)

Dispersion corrected DFT approaches for Anharmonic Vibrational Frequency Calculations: Nucleobases and their Dimers

Teresa Fornaro, Malgorzata Biczysko, Susanna Monti and Vincenzo Barone  


Phys. Chem. Chem. Phys., 16, 10112-10128 (2014)

Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

J. Phys. Chem. Lett., 5, 534–540 (2014)

An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane

Andrea Pietropolli Charmet , Paolo Stoppa , Nicola Tasinato , Santi Giorgianni , Vincenzo Barone , Malgorzata Biczysko , Julien Bloino , Chiara Cappelli , Ivan Carnimeo  and Cristina Puzzarini

J. Chem. Phys. 139 , 164302 (2013)

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

Ivan Carnimeo, Cristina Puzzarini, Nicola Tasinato, Paolo Stoppa, Andrea Pietropolli Charmet, Malgorzata Biczysko, Chiara Cappelli, and Vincenzo Barone

J. Chem. Phys. 139, 074310 (2013)

Accurate molecular structure and spectroscopic properties for nucleobases: A combined computational - microwave investigation of 2-thiouracil as a case study

Cristina Puzzarini,   Malgorzata Biczysko,   Vincenzo Barone,   Isabel Peña,   Carlos Cabezas and   Jose Luis Alonso 

Phys. Chem. Chem. Phys. 15, 16965-16975 (2013)

Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model

J. Chem. Theory Comput., 9, 3035–3042 (2013)
Filippo Lipparini, Chiara Cappelli, and Vincenzo Barone

J. Chem. Phys. 138, 234108 (2013)

Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, Franco Egidi, and Cristina Puzzarini
J. Chem. Phys. 138, 234303 (2013)

Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino and Cristina Puzzarini
Phys. Chem. Chem. Phys., 2013,15, 10094-10111


Vincenzo Barone "Virtual Instruments for Molecular Sciences: a Multifrequency Spectrometer”

 “2nd NanomeetsBio@Nanomates”, Salerno May 2 2013

Vincenzo Barone “Accuratezza e interpretabilità: il difficile binomio della spettroscopia computazionale “

Napoli, May 3 2013,  Seminar Dipartimento di Chimica, Università degli Studi di Napoli Federico II

 Vincenzo Barone "A virtual spectrometer for chiral spectroscopies"

14th International Conference on Chiroptical Spectroscopy, June 9-13, 2013, Vanderbilt University, Nashville, TN USA